[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate

C32H24Cl2N4O8S2 — CID 155661518

IUPAC[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
SMILESO=C(Nc1cccc(NC(=O)Nc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)c1)Nc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H24Cl2N4O8S2/c33-21-10-14-29(15-11-21)47(41,42)45-27-8-2-6-25(19-27)37-31(39)35-23-4-1-5-24(18-23)36-32(40)38-26-7-3-9-28(20-26)46-48(43,44)30-16-12-22(34)13-17-30/h1-20H,(H2,35,37,39)(H2,36,38,40)
InChIKeyLYMCKNAKEIYSAB-UHFFFAOYSA-N
MW727.60 g/mol
LogP7.82
Rot. Bonds10

About [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate

[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate (PubChem CID 155661518) has the molecular formula C32H24Cl2N4O8S2 and a molecular weight of 727.60 g/mol. Its IUPAC name is [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
PubChem CID155661518
Molecular FormulaC32H24Cl2N4O8S2
Molecular Weight727.60 g/mol
Exact Mass726.04
IUPAC Name[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
SMILESO=C(Nc1cccc(NC(=O)Nc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)c1)Nc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H24Cl2N4O8S2/c33-21-10-14-29(15-11-21)47(41,42)45-27-8-2-6-25(19-27)37-31(39)35-23-4-1-5-24(18-23)36-32(40)38-26-7-3-9-28(20-26)46-48(43,44)30-16-12-22(34)13-17-30/h1-20H,(H2,35,37,39)(H2,36,38,40)
InChIKeyLYMCKNAKEIYSAB-UHFFFAOYSA-N
XLogP7.82
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.60
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
CID 155244317
bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659657
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate (CID 155661518) is [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate is O=C(Nc1cccc(NC(=O)Nc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)c1)Nc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is LYMCKNAKEIYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N4O8S2/c33-21-10-14-29(15-11-21)47(41,42)45-27-8-2-6-25(19-27)37-31(39)35-23-4-1-5-24(18-23)36-32(40)38-26-7-3-9-28(20-26)46-48(43,44)30-16-12-22(34)13-17-30/h1-20H,(H2,35,37,39)(H2,36,38,40).
What are the key properties of [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate?
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 727.60 g/mol, XLogP of 7.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 155661518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).